Structure of PDB 4ivs Chain A Binding Site BS01

Receptor Information
>4ivs Chain A (length=373) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGAVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEI
NGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFP
DGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRP
VESQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVH
DEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDVSI
InChIInChI=1S/C21H18Cl2N6O2/c1-12(30)27-20-16(22)6-14(7-17(20)23)10-26-21(25)28-19(31)11-29-5-4-15-3-2-13(9-24)8-18(15)29/h2-8H,10-11H2,1H3,(H,27,30)(H3,25,26,28,31)
InChIKeyQNSBKNRQYCQXMO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[N@H])NC(=O)Cn3c2cc(C#N)ccc2cc3
CACTVS 3.370CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccc(cc23)C#N)cc1Cl
OpenEye OEToolkits 1.7.6CC(=O)Nc1c(cc(cc1Cl)CNC(=N)NC(=O)Cn2ccc3c2cc(cc3)C#N)Cl
OpenEye OEToolkits 1.7.6[H]/N=C(\NCc1cc(c(c(c1)Cl)NC(=O)C)Cl)/NC(=O)Cn2ccc3c2cc(cc3)C#N
FormulaC21 H18 Cl2 N6 O2
NameN-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide
ChEMBLCHEMBL5270666
DrugBank
ZINCZINC000095920504
PDB chain4ivs Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4ivs Virtual screening and structure-based discovery of indole acylguanidines as potent beta-secretase (BACE1) inhibitors
Resolution2.636 Å
Binding residue
(original residue number in PDB)		D32 Y71 T72 F108 W115 D228 T231 R235
Binding residue
(residue number reindexed from 1)		D36 Y75 T76 F112 W119 D220 T223 R227
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.36,IC50=0.044uM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D36 S39 N41 A43 Y75 D220 T223
Enzyme Commision number 3.4.23.46: memapsin 2.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ivs, PDBe:4ivs, PDBj:4ivs
PDBsum4ivs
PubMed23681056
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

[Back to BioLiP]